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MAYBRIDGE-ZINC00110937

 MMsINC code: MMs02133423
Type: Neutral
Formula: C11H5Cl2F3N4
SMILES:   Clc1cc(cc(Cl)c1-n1ncc(C#N)c1N)C(F)(F)F
InChI:   InChI=1/C11H5Cl2F3N4/c12-7-1-6(11(14,15)16)2-8(13)9(7)20-10(18)5(3-17)4-19-20/h1-2,4H,18H2

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Potential Energy
Epot(MMFF94)=91.4133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.089 g/mol  logS: -4.44699  SlogP: 3.96328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639341  Sterimol/B1: 2.84516  Sterimol/B2: 3.12365  Sterimol/B3: 3.6576
  Sterimol/B4: 5.79126  Sterimol/L: 14.151 
 
 Surface and Volume Properties
  Accessible surface: 461.155  Positive charged surface: 153.233  Negative charged surface: 307.922  Volume: 234.25
  Hydrophobic surface: 227.5  Hydrophilic surface: 233.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.